N-carbamoyl-2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]propanamide

C13H25N5O3 — CID 46444317

IUPACN-carbamoyl-2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]propanamide
SMILESCC(C(=O)NC(N)=O)N1CCCN(CC(=O)N(C)C)CC1
InChIInChI=1S/C13H25N5O3/c1-10(12(20)15-13(14)21)18-6-4-5-17(7-8-18)9-11(19)16(2)3/h10H,4-9H2,1-3H3,(H3,14,15,20,21)
InChIKeyUKZQTVPQGIVDKC-UHFFFAOYSA-N
MW299.38 g/mol
LogP-1.33
Rot. Bonds4

About N-carbamoyl-2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]propanamide

N-carbamoyl-2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]propanamide (PubChem CID 46444317) has the molecular formula C13H25N5O3 and a molecular weight of 299.38 g/mol. Its IUPAC name is N-carbamoyl-2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound NameN-carbamoyl-2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]propanamide
PubChem CID46444317
Molecular FormulaC13H25N5O3
Molecular Weight299.38 g/mol
Exact Mass299.20
IUPAC NameN-carbamoyl-2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]propanamide
SMILESCC(C(=O)NC(N)=O)N1CCCN(CC(=O)N(C)C)CC1
InChIInChI=1S/C13H25N5O3/c1-10(12(20)15-13(14)21)18-6-4-5-17(7-8-18)9-11(19)16(2)3/h10H,4-9H2,1-3H3,(H3,14,15,20,21)
InChIKeyUKZQTVPQGIVDKC-UHFFFAOYSA-N
XLogP-1.33
TPSA98.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 5-1.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]propanoate
CID 94526452
(2R)-N-cyclohexyl-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 30988484
2-[4-(2-aminoethyl)piperazin-1-yl]-N-carbamoylpropanamide
CID 43252611
2-(azetidin-1-yl)-N,N-dimethylacetamide
CID 69256971
2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46403514
N-carbamoyl-2-[4-(cyanomethyl)piperazin-1-yl]propanamide
CID 55201574
2-[4-(1-aminopropan-2-yl)piperazin-1-yl]-N-carbamoylpropanamide
CID 63339692
2-(4-acetyl-1,4-diazepan-1-yl)-N,N-dimethylacetamide
CID 60699636
2-[4-[(2R)-2-hydroxybutyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 111487415
N-carbamoyl-2-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)propanamide
CID 42950769
2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-propan-2-ylpropanamide
CID 63336297
ethyl (3S)-1-[1-(carbamoylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 81360759

Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]propanamide?
The IUPAC name of N-carbamoyl-2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]propanamide (CID 46444317) is N-carbamoyl-2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for N-carbamoyl-2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for N-carbamoyl-2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]propanamide is CC(C(=O)NC(N)=O)N1CCCN(CC(=O)N(C)C)CC1.
What is the InChIKey of N-carbamoyl-2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]propanamide?
The InChIKey is UKZQTVPQGIVDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5O3/c1-10(12(20)15-13(14)21)18-6-4-5-17(7-8-18)9-11(19)16(2)3/h10H,4-9H2,1-3H3,(H3,14,15,20,21).
What are the key properties of N-carbamoyl-2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]propanamide?
N-carbamoyl-2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]propanamide has a molecular weight of 299.38 g/mol, XLogP of -1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-2-[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 46444317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).